element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 16:10:07 -303.215186 7.090950 BFGS: 1 16:10:07 -306.512194 50.961124 BFGS: 2 16:10:07 -311.256272 9.833509 BFGS: 3 16:10:08 -310.841934 3.867145 BFGS: 4 16:10:08 -312.264681 3.072873 BFGS: 5 16:10:09 -312.649123 0.588937 BFGS: 6 16:10:09 -312.712238 1.311206 BFGS: 7 16:10:09 -312.702951 1.931740 BFGS: 8 16:10:09 -312.730635 0.379914 BFGS: 9 16:10:10 -312.737125 0.535686 BFGS: 10 16:10:10 -312.749418 0.294185 BFGS: 11 16:10:10 -312.759685 0.434009 BFGS: 12 16:10:11 -312.767394 0.486803 BFGS: 13 16:10:11 -312.776769 0.491020 BFGS: 14 16:10:12 -312.785681 0.277241 BFGS: 15 16:10:12 -312.796560 0.272964 BFGS: 16 16:10:13 -312.806356 0.403976 BFGS: 17 16:10:14 -312.817323 0.537490 BFGS: 18 16:10:14 -312.830523 0.435937 BFGS: 19 16:10:14 -312.843993 0.264417 BFGS: 20 16:10:15 -312.857785 0.239524 BFGS: 21 16:10:15 -312.871606 0.359057 BFGS: 22 16:10:15 -312.885260 0.441019 BFGS: 23 16:10:15 -312.898587 0.491424 BFGS: 24 16:10:15 -312.911490 0.517977 BFGS: 25 16:10:15 -312.923885 0.524887 BFGS: 26 16:10:15 -312.935712 0.516023 BFGS: 27 16:10:15 -312.946922 0.493731 BFGS: 28 16:10:16 -312.957485 0.460002 BFGS: 29 16:10:16 -312.967387 0.416183 BFGS: 30 16:10:16 -312.976636 0.363406 BFGS: 31 16:10:17 -312.985263 0.302557 BFGS: 32 16:10:17 -312.993324 0.234544 BFGS: 33 16:10:18 -313.000904 0.167674 BFGS: 34 16:10:18 -313.008123 0.104132 BFGS: 35 16:10:18 -313.015141 0.122689 BFGS: 36 16:10:19 -313.022162 0.138684 BFGS: 37 16:10:19 -313.029446 0.216678 BFGS: 38 16:10:19 -313.037327 0.314982 BFGS: 39 16:10:20 -313.046296 0.411109 BFGS: 40 16:10:20 -313.057221 0.485983 BFGS: 41 16:10:20 -313.064137 0.409100 BFGS: 42 16:10:21 -313.069968 0.250860 BFGS: 43 16:10:21 -313.071095 0.150569 BFGS: 44 16:10:21 -313.071407 0.108726 BFGS: 45 16:10:21 -313.071583 0.048239 BFGS: 46 16:10:21 -313.071702 0.020666 BFGS: 47 16:10:22 -313.071770 0.005986 BFGS: 48 16:10:22 -313.071793 0.003748 BFGS: 49 16:10:22 -313.071809 0.006373 BFGS: 50 16:10:22 -313.071810 0.003492 BFGS: 51 16:10:22 -313.071805 0.003578 BFGS: 52 16:10:22 -313.071801 0.003763 BFGS: 53 16:10:23 -313.071801 0.003916 BFGS: 54 16:10:23 -313.071806 0.004698 BFGS: 55 16:10:23 -313.071824 0.008429 BFGS: 56 16:10:23 -313.071863 0.012983 BFGS: 57 16:10:23 -313.071930 0.016891 BFGS: 58 16:10:24 -313.072015 0.017520 BFGS: 59 16:10:24 -313.072070 0.012328 BFGS: 60 16:10:24 -313.072050 0.005293 BFGS: 61 16:10:24 -313.071995 0.001344 BFGS: 62 16:10:24 -313.071967 0.000887 BFGS: 63 16:10:24 -313.071961 0.000306 BFGS: 64 16:10:24 -313.071960 0.000056 BFGS: 65 16:10:24 -313.071961 0.000006 BFGS: 66 16:10:24 -313.071961 0.000002 BFGS: 67 16:10:25 -313.071961 0.000000 BFGS: 68 16:10:25 -313.071961 0.000000 BFGS: 69 16:10:25 -313.071961 0.000000 Minimization converged after 69 steps. Maximum force component: 7.97094395970399e-09 eV/Angstrom Maximum stress component: 1.0224227040227137e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.18130250e-01 4.18130250e-01 6.46245951e-01] [5.81869750e-01 5.81869750e-01 6.46245951e-01] [4.18130250e-01 5.81869750e-01 3.53754049e-01] [5.81869750e-01 4.18130250e-01 3.53754049e-01] [9.18130250e-01 9.18130250e-01 1.46245951e-01] [8.18697499e-02 8.18697499e-02 1.46245951e-01] [9.18130250e-01 8.18697499e-02 8.53754049e-01] [8.18697499e-02 9.18130250e-01 8.53754049e-01] [2.72277641e-01 2.72277641e-01 9.43768705e-01] [7.27722359e-01 7.27722359e-01 9.43768705e-01] [2.72277641e-01 7.27722359e-01 5.62312947e-02] [7.27722359e-01 2.72277641e-01 5.62312947e-02] [7.72277641e-01 7.72277641e-01 4.43768705e-01] [2.27722359e-01 2.27722359e-01 4.43768705e-01] [7.72277641e-01 2.27722359e-01 5.56231295e-01] [2.27722359e-01 7.72277641e-01 5.56231295e-01] [2.26393172e-01 9.22949831e-01 1.95067134e-01] [7.73606828e-01 7.70501690e-02 1.95067134e-01] [9.22949831e-01 7.73606828e-01 8.04932866e-01] [7.70501690e-02 2.26393172e-01 8.04932866e-01] [7.73606828e-01 9.22949831e-01 8.04932866e-01] [2.26393172e-01 7.70501690e-02 8.04932866e-01] [7.70501690e-02 7.73606828e-01 1.95067134e-01] [9.22949831e-01 2.26393172e-01 1.95067134e-01] [7.26393172e-01 4.22949831e-01 6.95067134e-01] [2.73606828e-01 5.77050169e-01 6.95067134e-01] [4.22949831e-01 2.73606828e-01 3.04932866e-01] [5.77050169e-01 7.26393172e-01 3.04932866e-01] [2.73606828e-01 4.22949831e-01 3.04932866e-01] [7.26393172e-01 5.77050169e-01 3.04932866e-01] [5.77050169e-01 2.73606828e-01 6.95067134e-01] [4.22949831e-01 7.26393172e-01 6.95067134e-01] [1.61853073e-01 0.00000000e+00 1.00000000e+00] [8.38146927e-01 0.00000000e+00 1.00000000e+00] [6.85555605e-17 8.38146927e-01 1.00000000e+00] [6.85555605e-17 1.61853073e-01 1.00000000e+00] [6.61853073e-01 5.00000000e-01 5.00000000e-01] [3.38146927e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.38146927e-01 5.00000000e-01] [5.00000000e-01 6.61853073e-01 5.00000000e-01] [2.98232753e-01 2.98232753e-01 2.46293012e-01] [7.01767247e-01 7.01767247e-01 2.46293012e-01] [2.98232753e-01 7.01767247e-01 7.53706988e-01] [7.01767247e-01 2.98232753e-01 7.53706988e-01] [7.98232753e-01 7.98232753e-01 7.46293012e-01] [2.01767247e-01 2.01767247e-01 7.46293012e-01] [7.98232753e-01 2.01767247e-01 2.53706988e-01] [2.01767247e-01 7.98232753e-01 2.53706988e-01]] cellpar = Cell([[12.581574098253864, -2.8698578016207503e-35, -6.487152663231094e-37], [3.1133086945079323e-35, 12.581574098253858, -5.824751420019492e-18], [-9.2596302189182e-37, -2.3192688051227064e-18, 5.105711261771891]]) forces = [[ 4.99316367e-10 4.99316367e-10 4.12291811e-09] [-4.99316367e-10 -4.99316367e-10 4.12291811e-09] [ 4.99316367e-10 -4.99316367e-10 -4.12291811e-09] [-4.99316367e-10 4.99316367e-10 -4.12291811e-09] [ 4.99316367e-10 4.99316367e-10 4.12291811e-09] [-4.99316367e-10 -4.99316367e-10 4.12291811e-09] [ 4.99316367e-10 -4.99316367e-10 -4.12291811e-09] [-4.99316367e-10 4.99316367e-10 -4.12291811e-09] [-6.79218608e-10 -6.79218608e-10 5.36724082e-11] [ 6.79218608e-10 6.79218608e-10 5.36724082e-11] [-6.79218608e-10 6.79218608e-10 -5.36724082e-11] [ 6.79218608e-10 -6.79218608e-10 -5.36724082e-11] [-6.79218608e-10 -6.79218608e-10 5.36724082e-11] [ 6.79218608e-10 6.79218608e-10 5.36724082e-11] [-6.79218608e-10 6.79218608e-10 -5.36724082e-11] [ 6.79218608e-10 -6.79218608e-10 -5.36724082e-11] [-1.45771386e-09 -2.06710969e-09 -3.20096196e-10] [ 1.45771386e-09 2.06710969e-09 -3.20096196e-10] [-2.06710969e-09 1.45771386e-09 3.20096196e-10] [ 2.06710969e-09 -1.45771386e-09 3.20096196e-10] [ 1.45771386e-09 -2.06710969e-09 3.20096196e-10] [-1.45771386e-09 2.06710969e-09 3.20096196e-10] [ 2.06710969e-09 1.45771386e-09 -3.20096196e-10] [-2.06710969e-09 -1.45771386e-09 -3.20096196e-10] [-1.45771386e-09 -2.06710969e-09 -3.20096196e-10] [ 1.45771386e-09 2.06710969e-09 -3.20096196e-10] [-2.06710969e-09 1.45771386e-09 3.20096196e-10] [ 2.06710969e-09 -1.45771386e-09 3.20096196e-10] [ 1.45771386e-09 -2.06710969e-09 3.20096196e-10] [-1.45771386e-09 2.06710969e-09 3.20096196e-10] [ 2.06710969e-09 1.45771386e-09 -3.20096196e-10] [-2.06710969e-09 -1.45771386e-09 -3.20096196e-10] [-7.97094396e-09 -3.97004477e-29 4.29367441e-46] [ 7.97094396e-09 3.97004477e-29 -4.29367441e-46] [ 1.97240893e-44 7.97094396e-09 -3.69626081e-27] [-1.97240893e-44 -7.97094396e-09 3.69172965e-27] [-7.97094396e-09 1.81762392e-44 1.20830880e-29] [ 7.97094396e-09 -1.81817279e-44 -4.10987766e-46] [ 1.97240893e-44 7.97094396e-09 -3.69424696e-27] [-1.97240893e-44 -7.97094396e-09 3.69021927e-27] [-3.77358534e-09 -3.77358534e-09 -2.73911879e-09] [ 3.77358534e-09 3.77358534e-09 -2.73911879e-09] [-3.77358534e-09 3.77358534e-09 2.73911879e-09] [ 3.77358534e-09 -3.77358534e-09 2.73911879e-09] [-3.77358534e-09 -3.77358534e-09 -2.73911879e-09] [ 3.77358534e-09 3.77358534e-09 -2.73911879e-09] [-3.77358534e-09 3.77358534e-09 2.73911879e-09] [ 3.77358534e-09 -3.77358534e-09 2.73911879e-09]] stress = [ 4.86082926e-11 4.86082926e-11 -1.02242270e-10 -1.13033506e-26 1.18691043e-47 -2.79562925e-62] energy per atom = -6.426325892221097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0